GENERAL INFO
| Title: | fenquinotrione_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376924 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H17ClN2O5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.720983 |
| O2 | C13 | 1.299138 |
| O2 | H47 | 0.996896 |
| O3 | C14 | 1.221867 |
| O4 | C15 | 1.230213 |
| O5 | C17 | 1.216062 |
| O6 | C29 | 1.343321 |
| O6 | C30 | 1.414638 |
| N7 | C20 | 1.428732 |
| N7 | C18 | 1.383932 |
| N7 | C17 | 1.369396 |
| N8 | C16 | 1.275079 |
| N8 | C19 | 1.367616 |
| C9 | C14 | 1.459457 |
| C9 | C15 | 1.446151 |
| C9 | C13 | 1.386596 |
| C10 | C12 | 1.518348 |
| C10 | H31 | 1.089607 |
| C10 | C11 | 1.518847 |
| C10 | H32 | 1.092238 |
| C11 | H33 | 1.096351 |
| C11 | C13 | 1.487155 |
| C11 | H34 | 1.091831 |
| C12 | C14 | 1.505171 |
| C12 | H35 | 1.090804 |
| C12 | H36 | 1.096510 |
| C15 | C16 | 1.500212 |
| C16 | C17 | 1.469666 |
| C18 | C21 | 1.395050 |
| C18 | C19 | 1.406005 |
| C19 | C22 | 1.403551 |
| C20 | C24 | 1.387759 |
| C20 | C23 | 1.382637 |
| C21 | H37 | 1.080572 |
| C21 | C25 | 1.379068 |
| C22 | C26 | 1.376509 |
| C23 | H38 | 1.083020 |
| C23 | C27 | 1.387132 |
| C24 | H39 | 1.082554 |
| C24 | C28 | 1.380938 |
| C25 | H40 | 1.081781 |
| C25 | C26 | 1.393359 |
| C26 | H41 | 1.081033 |
| C27 | H42 | 1.081116 |
| C27 | C29 | 1.393565 |
| C28 | H43 | 1.082882 |
| C28 | C29 | 1.397558 |
| C30 | H46 | 1.093235 |
| C30 | H44 | 1.093332 |
| C30 | H45 | 1.087760 |
Solvation input
| CPCM Dielectric | -0.04428155Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1794.57341951 | Eh |
| Nuclear Repulsion | 3031.46738122 | Eh |
| Electronic Energy | -4826.04080073 | Eh |
| One Electron Energy | -8484.60475773 | Eh |
| Two Electron Energy | 3658.56395700 | Eh |
| Potential Energy | -3583.00766675 | Eh |
| Kinetic Energy | 1788.43424724 | Eh |
| Virial Ratio | 2.00343271 | |
| Dispersion correction | -0.025113601 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.77844 | -17.12066 | 1.65778 |
| y | 28.67142 | -27.07993 | 1.59149 |
| z | -8.53871 | 6.83233 | -1.70638 |
| μ [Debye] | 7.27542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1794.57341951 | Eh |
| Final Single Point Energy | -1794.59853312 | |
| CPCM Dielectric | -0.04428155 | Eh |
| Nuclear Repulsion | 3031.46738122 | Eh |
| Dispersion correction | -0.025113601 | Eh |
Report data
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